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<div>If you only want the total for the system or a delta for an entire run, indexed group there of, covarience (covar/aneig) does a good job. I found neither actually fit, but the covarience does, or if you do it by hand using only LJ parmeters for the indexed sets, however I was using proteins, so for the fluid system ?, but it took some publication look ups that were quite old. (well not that old 1980's)</div>
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<div>Stephan</div>
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<div style="margin:0 0 10px 0;"><b>Gesendet:</b> Dienstag, 11. Juni 2013 um 20:09 Uhr<br/>
<b>Von:</b> "Jeffery Perkins" <Jeffery.Perkins@ufv.ca><br/>
<b>An:</b> gmx-users@gromacs.org<br/>
<b>Betreff:</b> [gmx-users] Enthalpy Confusion</div>
<div name="quoted-content">This may just be me not understanding what I'm looking at, but I'm trying to<br/>
get the Enthalpy of a simple test system of LJ fluid, running version 4.5.4<br/>
initially I've tried using the enthalpy option in g_energy but I noticed<br/>
that if i compare that value to H=U+pV using either the average or the<br/>
instantaneous values from g_energy switched over to SI so that there is no<br/>
issue there, the results are different (manual calculation is around 2x the<br/>
g_energy result).<br/>
<br/>
So the question is, what am I overlooking in the analysis of the data i<br/>
have?<br/>
<br/>
<br/>
<br/>
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